ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C31H26N2O3S — CID 3476447

IUPACethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12
InChIInChI=1S/C31H26N2O3S/c1-4-36-31(35)28-25(21-10-6-5-7-11-21)18-37-30(28)33-29(34)24-17-27(22-15-14-19(2)20(3)16-22)32-26-13-9-8-12-23(24)26/h5-18H,4H2,1-3H3,(H,33,34)
InChIKeyZNGCSHANTSAYKA-UHFFFAOYSA-N
MW506.63 g/mol
LogP7.68
Rot. Bonds6

About ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 3476447) has the molecular formula C31H26N2O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID3476447
Molecular FormulaC31H26N2O3S
Molecular Weight506.63 g/mol
Exact Mass506.17
IUPAC Nameethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12
InChIInChI=1S/C31H26N2O3S/c1-4-36-31(35)28-25(21-10-6-5-7-11-21)18-37-30(28)33-29(34)24-17-27(22-15-14-19(2)20(3)16-22)32-26-13-9-8-12-23(24)26/h5-18H,4H2,1-3H3,(H,33,34)
InChIKeyZNGCSHANTSAYKA-UHFFFAOYSA-N
XLogP7.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 4172264
methyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 3512596
ethyl 2-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4217429
ethyl 2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3366464
ethyl 2-[[2-(4-ethylphenyl)quinoline-4-carbonyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3621918
ethyl 4-(4-chlorophenyl)-2-[(2-pyridin-4-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 2359102
methyl 4-(4-methylphenyl)-2-[[2-(3-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4167519
ethyl 4-(4-chlorophenyl)-2-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiophene-3-carboxylate
CID 4227698
ethyl 4-(4-fluorophenyl)-2-[[2-(5-methylfuran-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 3705182
methyl 2-[[2-(3-bromophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3554815
methyl 2-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3318872
methyl 2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3569669

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 3476447) is ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)c(C)c2)nc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ZNGCSHANTSAYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3S/c1-4-36-31(35)28-25(21-10-6-5-7-11-21)18-37-30(28)33-29(34)24-17-27(22-15-14-19(2)20(3)16-22)32-26-13-9-8-12-23(24)26/h5-18H,4H2,1-3H3,(H,33,34).
What are the key properties of ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 3476447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).